3-Hydroxy-p-toluylsure

3-Hydroxy-4-methylbenzoic acid

HCID 68512CAS 586-30-1

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Cc1ccc(C(=O)O)cc1O
InChIKey: ZQLCWPXBHUALQC-UHFFFAOYSA-N
Summenformel: C8H8O3
Durchschnittliche Molmasse: 152,15 g/mol
Monoisotopische Masse: 152,04734412

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxy-4-methylbenzoic acid
IUPAC: 3-hydroxy-4-methylbenzoic acid
Lokaler Name: 3-Hydroxy-p-toluylsure
Englischer Name: 3-Hydroxy-4-methylbenzoic acid
Summenformel: C8H8O3
Molmasse: 152.15

Namen und Synonyme

3-Hydroxy-4-methylbenzoic acid586-30-13-Hydroxy-p-toluic acid3,4-Cresotic acid9TFP4SJ9ZT4-methyl-3-hydroxybenzoic acidEINECS 209-571-2NSC-67717NSC-75850DTXSID40207319NSC 67717NSC 75850

Weitere Namen anzeigen

3-Hydroxy-p-toluylsure5-Carboxy-2-methylphenol3-Hydroxy-4-methylbenzoic4-Carboxy-2-hydroxytolueneMethyl Hydroxybenzoic Acid3-HYDROXY-P-TOLUIC ACID 98+%

3-hydroxy-4-methylbenzoateRefChem:94167DTXCID90129810209-571-2InChI=1/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,10,11ZQLCWPXBHUALQC-UHFFFAOYSA-N3-Hydroxy-4-methyl-benzoic acidBenzoic acid, 3-hydroxy-4-methyl-

Datenbank-Bezeichner

CAS: 586-30-1
PubChem CID: 68512
DTXSID: DTXSID40207319
UNII: 9TFP4SJ9ZT
EC Number: 209-571-2
Nikkaji: J95.432B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 155

Physikochemische Eigenschaften

Schmelzpunkt: 205 · 205-210 °C(lit.)
Siedepunkt: 234.6 °C · 234.6°C (rough estimate)
Dichte: 1.2143 · 1.2143 (rough estimate)
Brechungsindex: 1.4447 · 1.4447 (estimate)
storage temp.: Inert atmosphere,Room Temperature
pka: 4.25 · 4.25±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Light orange
Wasserlöslichkeit: 43.5 g/L · 43.5g/L(100 ºC)
BRN: 1936497 · 1936497
CAS Datenbank: 586 · 586-30-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (94.2%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (94.2%)

Sicherheitsdaten

wgk: 1
hs_code: 29182990
risk_code: 36/37/38
hazard_code: Xi,C
safety_code: 26-36-37/39
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

VerwendenMethyl Hydroxybenzoic Acid is also used in the preparation of a potent tie-2 kinase inhibitor in the inhibition of angiogenesis and tumor suppression. Used in the preparation of inhibitors of phosphatine kinases.